N-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide

C32H37BrN4O7S — CID 135884498

IUPACN-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)N(CCN2CCOCC2)Cc2ccccc2)cc1-c1nc2c(Br)c(OC)cc(OC)c2c(=O)[nH]1
InChIInChI=1S/C32H37BrN4O7S/c1-4-16-44-25-11-10-23(19-24(25)31-34-30-28(32(38)35-31)26(41-2)20-27(42-3)29(30)33)45(39,40)37(21-22-8-6-5-7-9-22)13-12-36-14-17-43-18-15-36/h5-11,19-20H,4,12-18,21H2,1-3H3,(H,34,35,38)
InChIKeyNNKODVHIAOYCGR-UHFFFAOYSA-N
MW701.64 g/mol
LogP4.68
Rot. Bonds13

About N-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide

N-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide (PubChem CID 135884498) has the molecular formula C32H37BrN4O7S and a molecular weight of 701.64 g/mol. Its IUPAC name is N-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide
PubChem CID135884498
Molecular FormulaC32H37BrN4O7S
Molecular Weight701.64 g/mol
Exact Mass700.16
IUPAC NameN-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)N(CCN2CCOCC2)Cc2ccccc2)cc1-c1nc2c(Br)c(OC)cc(OC)c2c(=O)[nH]1
InChIInChI=1S/C32H37BrN4O7S/c1-4-16-44-25-11-10-23(19-24(25)31-34-30-28(32(38)35-31)26(41-2)20-27(42-3)29(30)33)45(39,40)37(21-22-8-6-5-7-9-22)13-12-36-14-17-43-18-15-36/h5-11,19-20H,4,12-18,21H2,1-3H3,(H,34,35,38)
InChIKeyNNKODVHIAOYCGR-UHFFFAOYSA-N
XLogP4.68
TPSA123.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.64
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-benzyl-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-piperidin-1-ylethyl)-4-propoxybenzenesulfonamide
CID 135771989
N-(furan-2-ylmethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide
CID 135771974
3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methyl-4-propoxybenzenesulfonamide
CID 135884499
3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-[2-(diethylamino)ethyl]-4-propoxybenzenesulfonamide
CID 135884491
5-(2-butoxy-5-methylsulfonylphenyl)-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 142170296
N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135798109
N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide
CID 135730274
2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride
CID 142642403
5-[5-(4-methylpiperazin-2-yl)sulfonyl-2-propoxyphenyl]-2-(2-morpholin-4-ylethyl)-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 151273748
2-[ethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate
CID 135771998
4-acetyl-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 3619541
N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 42836806

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide?
The IUPAC name of N-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide (CID 135884498) is N-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide.
What is the SMILES notation for N-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide?
The canonical SMILES for N-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)N(CCN2CCOCC2)Cc2ccccc2)cc1-c1nc2c(Br)c(OC)cc(OC)c2c(=O)[nH]1.
What is the InChIKey of N-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide?
The InChIKey is NNKODVHIAOYCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrN4O7S/c1-4-16-44-25-11-10-23(19-24(25)31-34-30-28(32(38)35-31)26(41-2)20-27(42-3)29(30)33)45(39,40)37(21-22-8-6-5-7-9-22)13-12-36-14-17-43-18-15-36/h5-11,19-20H,4,12-18,21H2,1-3H3,(H,34,35,38).
What are the key properties of N-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide?
N-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide has a molecular weight of 701.64 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(8-bromo-5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide is sourced from PubChem (CID 135884498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).